#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316236
loop_
_publ_author_name
'Eun-Ju Kang'
'So Young Lee'
'Hayan Lee'
'Shim Sung Lee'
_publ_contact_author_address
;
Department of Chemistry and Research Institute of Natural Science, 
Gyeongsang National University, Jinju 660-701, South Korea
;
_publ_contact_author_email       sslee@gnu.ac.kr
_publ_contact_author_fax         +82-55-753-7614
_publ_contact_author_name        'Shim Sung Lee'
_publ_contact_author_phone       +82-55-751-6021
_publ_section_title
;
 Sulfur-Containing Mixed-Donor Tribenzo-Macrocycles and Their Endo- and
 Exocyclic Supramolecular Silver(I) and Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7510
_journal_page_last               7520
_journal_paper_doi               10.1021/ic1007473
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C26 H28 O3 S2'
_chemical_formula_weight         452.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.707(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5743(7)
_cell_length_b                   8.7776(7)
_cell_length_c                   30.463(2)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.33
_cell_measurement_theta_min      2.40
_cell_volume                     2272.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35079
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+1.9243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3984
_reflns_number_total             4467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007473_si_002_01.cif
_cod_data_source_block           L1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.37840(14) 0.92014(14) 0.20325(4) 0.0302(3) Uani 1 1 d . . .
O3 O 1.40711(16) 1.01245(14) 0.40826(5) 0.0389(3) Uani 1 1 d . . .
O2 O 1.1447(16) 0.8501(6) 0.3271(2) 0.0362(18) Uani 0.56(4) 1 d P A 1
O2' O 1.095(2) 0.811(3) 0.3215(6) 0.062(5) Uani 0.44(4) 1 d P A 2
S1 S 0.96013(5) 0.83240(6) 0.201693(14) 0.03227(13) Uani 1 1 d . . .
S2 S 1.20725(6) 0.65631(5) 0.447091(16) 0.03735(14) Uani 1 1 d . . .
C1 C 1.19142(19) 0.83375(18) 0.14494(5) 0.0241(3) Uani 1 1 d . . .
C2 C 1.1319(2) 0.8331(2) 0.10029(6) 0.0319(4) Uani 1 1 d . . .
H2A H 1.0436 0.7743 0.0907 0.038 Uiso 1 1 calc R . .
C3 C 1.2001(2) 0.9176(2) 0.06954(6) 0.0380(4) Uani 1 1 d . . .
H3A H 1.1576 0.9164 0.0398 0.046 Uiso 1 1 calc R . .
C4 C 1.3319(2) 1.0034(2) 0.08360(6) 0.0366(4) Uani 1 1 d . . .
H4A H 1.3792 1.0598 0.0631 0.044 Uiso 1 1 calc R . .
C5 C 1.3948(2) 1.0066(2) 0.12797(6) 0.0313(4) Uani 1 1 d . . .
H5A H 1.4840 1.0647 0.1371 0.038 Uiso 1 1 calc R . .
C6 C 1.32457(19) 0.92306(19) 0.15865(5) 0.0246(3) Uani 1 1 d . . .
C7 C 1.5213(2) 1.0012(2) 0.21788(5) 0.0289(4) Uani 1 1 d . . .
H7A H 1.5071 1.1090 0.2116 0.035 Uiso 1 1 calc R . .
H7B H 1.6057 0.9639 0.2025 0.035 Uiso 1 1 calc R . .
C8 C 1.56185(19) 0.9762(2) 0.26704(5) 0.0270(4) Uani 1 1 d . . .
C9 C 1.67952(19) 0.8741(2) 0.28279(6) 0.0295(4) Uani 1 1 d . . .
H9A H 1.7327 0.8210 0.2630 0.035 Uiso 1 1 calc R . .
C10 C 1.7184(2) 0.8508(2) 0.32800(6) 0.0349(4) Uani 1 1 d . . .
H10A H 1.7974 0.7821 0.3383 0.042 Uiso 1 1 calc R . .
C11 C 1.6400(2) 0.9291(2) 0.35760(6) 0.0335(4) Uani 1 1 d . . .
H11A H 1.6669 0.9135 0.3879 0.040 Uiso 1 1 calc R . .
C12 C 1.5209(2) 1.0314(2) 0.34246(6) 0.0304(4) Uani 1 1 d . . .
C13 C 1.4832(2) 1.0543(2) 0.29717(6) 0.0300(4) Uani 1 1 d . . .
H13A H 1.4041 1.1229 0.2868 0.036 Uiso 1 1 calc R . .
C14 C 1.4359(2) 1.1170(2) 0.37476(6) 0.0350(4) Uani 1 1 d . . .
H14A H 1.4997 1.2012 0.3876 0.042 Uiso 1 1 calc R . .
H14B H 1.3373 1.1575 0.3599 0.042 Uiso 1 1 calc R . .
C15 C 1.3325(2) 1.0620(2) 0.44254(6) 0.0293(4) Uani 1 1 d . . .
C16 C 1.2828(2) 1.2106(2) 0.44737(6) 0.0308(4) Uani 1 1 d . . .
H16A H 1.3007 1.2848 0.4268 0.037 Uiso 1 1 calc R . .
C17 C 1.2060(2) 1.2473(2) 0.48327(6) 0.0337(4) Uani 1 1 d . . .
H17A H 1.1717 1.3466 0.4867 0.040 Uiso 1 1 calc R . .
C18 C 1.1802(2) 1.1378(2) 0.51396(6) 0.0378(4) Uani 1 1 d . . .
H18A H 1.1281 1.1629 0.5378 0.045 Uiso 1 1 calc R . .
C19 C 1.2321(2) 0.9906(2) 0.50901(6) 0.0365(4) Uani 1 1 d . . .
H19A H 1.2153 0.9175 0.5300 0.044 Uiso 1 1 calc R . .
C20 C 1.3085(2) 0.9497(2) 0.47369(6) 0.0313(4) Uani 1 1 d . . .
C21 C 1.3636(2) 0.7893(2) 0.46830(7) 0.0378(4) Uani 1 1 d . . .
H21A H 1.4137 0.7527 0.4968 0.045 Uiso 1 1 calc R . .
H21B H 1.4425 0.7898 0.4483 0.045 Uiso 1 1 calc R . .
C22 C 1.1115(2) 0.7523(2) 0.39864(6) 0.0397(4) Uani 1 1 d . A .
H22A H 1.0062 0.7112 0.3913 0.048 Uiso 1 1 calc R . .
H22B H 1.1017 0.8596 0.4054 0.048 Uiso 1 1 calc R . .
C23 C 1.1979(3) 0.7368(2) 0.35901(6) 0.0426(5) Uani 1 1 d . . .
H23A H 1.3101 0.7483 0.3681 0.051 Uiso 1 1 calc R A 1
H23B H 1.1794 0.6364 0.3461 0.051 Uiso 1 1 calc R A 1
C24 C 1.1340(4) 0.7971(3) 0.28440(7) 0.0630(7) Uani 1 1 d . . .
H24A H 1.0686 0.7065 0.2815 0.076 Uiso 1 1 calc R A 1
H24B H 1.2380 0.7690 0.2780 0.076 Uiso 1 1 calc R A 1
C25 C 1.0646(2) 0.9152(2) 0.25128(6) 0.0321(4) Uani 1 1 d . A .
H25A H 1.1486 0.9792 0.2433 0.038 Uiso 1 1 calc R . .
H25B H 0.9930 0.9796 0.2651 0.038 Uiso 1 1 calc R . .
C26 C 1.11558(19) 0.73733(19) 0.17682(5) 0.0254(3) Uani 1 1 d . . .
H26A H 1.1961 0.7041 0.2003 0.030 Uiso 1 1 calc R . .
H26B H 1.0719 0.6471 0.1614 0.030 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C7 117.20(12) . . ?
C15 O3 C14 119.20(14) . . ?
C24 O2 C23 112.7(4) . . ?
C24 O2' C23 117.1(6) . . ?
C25 S1 C26 102.96(8) . . ?
C22 S2 C21 102.89(10) . . ?
C2 C1 C6 118.19(15) . . ?
C2 C1 C26 119.86(15) . . ?
C6 C1 C26 121.93(14) . . ?
C3 C2 C1 121.86(17) . . ?
C4 C3 C2 119.09(16) . . ?
C3 C4 C5 120.63(17) . . ?
C4 C5 C6 119.91(17) . . ?
O1 C6 C5 123.83(15) . . ?
O1 C6 C1 115.85(14) . . ?
C5 C6 C1 120.32(15) . . ?
O1 C7 C8 108.05(13) . . ?
C9 C8 C13 119.02(15) . . ?
C9 C8 C7 119.88(15) . . ?
C13 C8 C7 121.10(16) . . ?
C8 C9 C10 120.36(16) . . ?
C11 C10 C9 120.16(17) . . ?
C10 C11 C12 120.36(16) . . ?
C13 C12 C11 119.04(16) . . ?
C13 C12 C14 120.63(16) . . ?
C11 C12 C14 120.33(16) . . ?
C12 C13 C8 121.05(16) . . ?
O3 C14 C12 107.08(14) . . ?
O3 C15 C16 124.24(16) . . ?
O3 C15 C20 114.77(15) . . ?
C16 C15 C20 120.99(16) . . ?
C15 C16 C17 119.14(17) . . ?
C18 C17 C16 120.58(17) . . ?
C17 C18 C19 119.62(17) . . ?
C20 C19 C18 121.50(18) . . ?
C19 C20 C15 118.16(17) . . ?
C19 C20 C21 121.26(17) . . ?
C15 C20 C21 120.58(16) . . ?
C20 C21 S2 114.25(13) . . ?
C23 C22 S2 113.37(14) . . ?
O2 C23 O2' 21.9(9) . . ?
O2 C23 C22 109.8(5) . . ?
O2' C23 C22 105.7(3) . . ?
O2' C24 O2 23.9(11) . . ?
O2' C24 C25 114.6(5) . . ?
O2 C24 C25 111.7(3) . . ?
C24 C25 S1 112.91(14) . . ?
C1 C26 S1 114.56(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.3751(19) . ?
O1 C7 1.435(2) . ?
O3 C15 1.367(2) . ?
O3 C14 1.419(2) . ?
O2 C24 1.373(6) . ?
O2 C23 1.422(6) . ?
O2' C24 1.227(14) . ?
O2' C23 1.495(12) . ?
S1 C25 1.8026(18) . ?
S1 C26 1.8215(16) . ?
S2 C22 1.7990(19) . ?
S2 C21 1.829(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.402(2) . ?
C1 C26 1.501(2) . ?
C2 C3 1.384(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.388(2) . ?
C7 C8 1.507(2) . ?
C8 C9 1.386(2) . ?
C8 C13 1.390(2) . ?
C9 C10 1.388(3) . ?
C10 C11 1.378(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.389(2) . ?
C12 C14 1.503(2) . ?
C15 C16 1.386(3) . ?
C15 C20 1.403(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.379(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.501(3) . ?
C22 C23 1.505(3) . ?
C24 C25 1.512(3) . ?
